- InChI
- InChI=1S/C9H6O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,(H,10,11)
- InChI Key
- XNERWVPQCYSMLC-UHFFFAOYSA-N
- Formula
- C9H6O2
- SMILES
- O=C(O)C#Cc1ccccc1
- Molecular Weight1
- 146.15
- Other Names
-
- 2-Propynoic acid, 3-phenyl-
- 3-Phenylpropargylic acid
- 3-Phenylpropiolic acid
- 3-Phenylpropynoic acid
- NSC 13669
- Phenylacetylene monocarboxylic acid
- Phenylacetylenecarboxylic acid
- Phenylpropynoic acid
- Propiolic acid, 3-phenyl-
- Propiolic acid, phenyl-
- «beta»-Phenylpropargylic acid
- ΔcH°solid : Standard solid enthalpy of combustion (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfH°liquid : Liquid phase enthalpy of formation at standard conditions (kJ/mol).
- ΔfH°solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Tboil : Normal Boiling Point Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔcH°solid | -4277.30 | kJ/mol | NIST |
| ΔfH°gas | -75.78 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfH°liquid | -121.80 ± 4.00 | kJ/mol | NIST |
| ΔfH°solid | 146.00 | kJ/mol | NIST |
| ΔfusH° | 26.37 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 76.63 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.90 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.123 | Crippen Calculated Property | |
| McVol | 112.750 | ml/mol | McGowan Calculated Property |
| Tboil | 536.35 | K | Relay (1.0) Calculated Property |
| Tfus | [409.65; 410.00] | K |
|
| Tfus | 409.65 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Tfus | 410.00 ± 2.00 | K | NIST |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [135.87; 314.78] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | -1.70400e+01 | |||
| Coefficient B | 6.80900e-01 | |||
| Coefficient C | -4.77460e-04 | |||
| Coefficient D | 1.28380e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 135.87 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 169.77 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 199.22 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 224.62 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 246.38 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 264.91 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 280.60 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 293.88 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 305.13 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 314.78 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to PHENYLPROPIOLIC ACID.
Sources
- Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
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Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
Compiled This icon marks a compiled value or equation: taken from a data compilation such as ChemSep, not from an original measurement report.
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